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42 lines
2.0 KiB
42 lines
2.0 KiB
------------------------------------------------------------- |
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----------------------- !PROPERTIES! ------------------------ |
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------------------------------------------------------------- |
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# ----------------------------------------------------------- |
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$ THERMOCHEMISTRY_Energies |
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description: The Thermochemistry energies |
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geom. index: 0 |
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prop. index: 1 |
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Temperature (Kelvin) : 298.1500000000 |
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Pressure (atm) : 1.0000000000 |
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Total Mass (AMU) : 18.0150000000 |
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Spin Degeneracy : 1.0000000000 |
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Electronic Energy (Hartree) : -5.0701239813 |
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Translational Energy (Hartree) : 0.0014162714 |
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Rotational Energy (Hartree) : 0.0014162714 |
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Vibrational Energy (Hartree) : 0.0000033599 |
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Number of frequencies : 9 |
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Scaling Factor for frequencies : 1.0000000000 |
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Vibrational frequencies : |
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0 |
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0 0.000000 |
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1 0.000000 |
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2 0.000000 |
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3 0.000000 |
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4 0.000000 |
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5 0.000000 |
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6 1591.021914 |
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7 3532.222317 |
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8 3553.964928 |
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Zero Point Energy (Hartree) : 0.0197681370 |
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Inner Energy (Hartree) : -5.0475199415 |
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Enthalpy (Hartree) : -5.0465757325 |
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Electronic entropy : 0.0000000000 |
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Rotational entropy : 0.0049971600 |
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Vibrational entropy : 0.0000037975 |
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Translational entropy : 0.0049971600 |
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Entropy : 0.0214447594 |
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Gibbs Energy (Hartree) : -5.0680204919 |
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Is Linear : false |
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# ------------------------------------------------------------- |
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----------------------- !GEOMETRIES! ------------------------ |
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# -------------------------------------------------------------
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